REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ggi_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPGS LAVSLGQRAT IScRASDDGN SFLHWYQQKP GQPPKLLIYR DATA SEQUENCE SSNLISGIPD RFSGSGSRTD FTLTINPVEA DDVATYYcQQ SNEDPLTFGA DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 I N 1.410 121.983 120.570 0.004 0.000 2.322 2 I HA 0.244 4.415 4.170 0.001 0.000 0.292 2 I C -0.052 176.069 176.117 0.008 0.000 1.060 2 I CA -0.632 60.672 61.300 0.007 0.000 1.309 2 I CB 0.899 38.899 38.000 -0.000 0.000 1.415 2 I HN 0.007 nan 8.210 nan 0.000 0.492 3 V N 8.015 127.940 119.914 0.017 0.000 2.406 3 V HA 0.212 4.333 4.120 0.001 0.000 0.272 3 V C 0.048 176.157 176.094 0.025 0.000 1.043 3 V CA -0.534 61.779 62.300 0.023 0.000 0.915 3 V CB 1.480 33.319 31.823 0.026 0.000 0.988 3 V HN 0.352 nan 8.190 nan 0.000 0.466 4 L N 5.433 126.670 121.223 0.023 0.000 2.257 4 L HA 0.480 4.821 4.340 0.001 0.000 0.290 4 L C 0.487 177.385 176.870 0.046 0.000 1.044 4 L CA 0.348 55.201 54.840 0.022 0.000 0.810 4 L CB 1.367 43.414 42.059 -0.019 0.000 1.193 4 L HN 0.626 nan 8.230 nan 0.000 0.425 5 T N 3.197 117.785 114.554 0.057 0.000 2.788 5 T HA 0.449 4.800 4.350 0.001 0.000 0.296 5 T C -0.052 174.701 174.700 0.088 0.000 1.009 5 T CA -0.603 61.538 62.100 0.069 0.000 0.949 5 T CB 0.873 69.778 68.868 0.062 0.000 0.946 5 T HN 0.411 nan 8.240 nan 0.000 0.453 6 Q N 1.969 121.828 119.800 0.098 0.000 2.257 6 Q HA 0.590 4.931 4.340 0.001 0.000 0.255 6 Q C -0.237 175.829 176.000 0.110 0.000 0.920 6 Q CA -0.550 55.330 55.803 0.128 0.000 0.927 6 Q CB 1.485 30.313 28.738 0.149 0.000 1.229 6 Q HN 0.697 nan 8.270 nan 0.000 0.433 7 S N 3.080 118.852 115.700 0.120 0.000 2.536 7 S HA 0.675 5.146 4.470 0.001 0.000 0.287 7 S C -2.754 171.906 174.600 0.100 0.000 1.101 7 S CA -1.691 56.563 58.200 0.091 0.000 0.950 7 S CB 1.532 64.775 63.200 0.072 0.000 1.056 7 S HN 0.235 nan 8.310 nan 0.000 0.481 8 P HA 0.290 nan 4.420 nan 0.000 0.274 8 P C 0.784 178.120 177.300 0.061 0.000 1.237 8 P CA -0.294 62.840 63.100 0.057 0.000 0.793 8 P CB 0.431 32.157 31.700 0.043 0.000 0.977 9 G N -0.126 108.702 108.800 0.045 0.000 2.511 9 G HA2 0.004 3.965 3.960 0.001 0.000 0.217 9 G HA3 0.004 3.965 3.960 0.001 0.000 0.217 9 G C 0.330 175.248 174.900 0.030 0.000 1.133 9 G CA 0.573 45.695 45.100 0.037 0.000 0.792 9 G HN 0.520 nan 8.290 nan 0.000 0.539 10 S N -1.176 114.543 115.700 0.032 0.000 2.533 10 S HA 0.633 5.104 4.470 0.001 0.000 0.271 10 S C -1.590 173.036 174.600 0.044 0.000 1.143 10 S CA -0.551 57.670 58.200 0.034 0.000 0.891 10 S CB 1.465 64.674 63.200 0.014 0.000 1.105 10 S HN 0.092 nan 8.310 nan 0.000 0.468 11 L N 3.100 124.359 121.223 0.059 0.000 2.457 11 L HA 0.639 4.980 4.340 0.001 0.000 0.266 11 L C -0.257 176.659 176.870 0.077 0.000 0.979 11 L CA -0.543 54.331 54.840 0.057 0.000 0.857 11 L CB 1.289 43.375 42.059 0.045 0.000 1.213 11 L HN 0.792 nan 8.230 nan 0.000 0.418 12 A N 4.677 127.549 122.820 0.087 0.000 2.302 12 A HA 0.632 4.952 4.320 0.001 0.000 0.295 12 A C -0.379 177.251 177.584 0.077 0.000 1.235 12 A CA -0.353 51.756 52.037 0.119 0.000 0.876 12 A CB 0.494 19.596 19.000 0.170 0.000 1.133 12 A HN 0.498 nan 8.150 nan 0.000 0.533 13 V N 0.647 120.596 119.914 0.059 0.000 2.876 13 V HA 0.796 4.917 4.120 0.001 0.000 0.312 13 V C 0.051 176.151 176.094 0.010 0.000 1.085 13 V CA -0.668 61.646 62.300 0.023 0.000 0.945 13 V CB 1.540 33.364 31.823 0.002 0.000 1.017 13 V HN 0.684 nan 8.190 nan 0.000 0.428 14 S N 3.259 118.955 115.700 -0.007 0.000 2.632 14 S HA 0.652 5.123 4.470 0.001 0.000 0.271 14 S C 0.119 174.705 174.600 -0.024 0.000 1.260 14 S CA -0.681 57.506 58.200 -0.021 0.000 1.010 14 S CB 0.979 64.163 63.200 -0.026 0.000 0.965 14 S HN 0.729 nan 8.310 nan 0.000 0.534 15 L N 1.327 122.534 121.223 -0.027 0.000 2.492 15 L HA 0.185 4.526 4.340 0.001 0.000 0.280 15 L C 1.738 178.589 176.870 -0.032 0.000 1.240 15 L CA 0.565 55.389 54.840 -0.026 0.000 0.831 15 L CB -0.633 41.412 42.059 -0.023 0.000 1.100 15 L HN 1.059 nan 8.230 nan 0.000 0.505 16 G N 0.784 109.562 108.800 -0.037 0.000 2.220 16 G HA2 -0.304 3.657 3.960 0.001 0.000 0.269 16 G HA3 -0.304 3.657 3.960 0.001 0.000 0.269 16 G C 0.253 175.124 174.900 -0.049 0.000 0.977 16 G CA 0.813 45.888 45.100 -0.042 0.000 0.634 16 G HN 0.816 nan 8.290 nan 0.000 0.539 17 Q N -0.589 119.181 119.800 -0.050 0.000 2.171 17 Q HA 0.739 5.080 4.340 0.001 0.000 0.217 17 Q C 0.374 176.329 176.000 -0.074 0.000 0.995 17 Q CA -1.046 54.725 55.803 -0.053 0.000 0.979 17 Q CB 1.084 29.798 28.738 -0.041 0.000 1.152 17 Q HN 0.206 nan 8.270 nan 0.000 0.525 18 R N -0.232 120.223 120.500 -0.075 0.000 2.404 18 R HA 0.638 4.978 4.340 0.001 0.000 0.291 18 R C -1.507 174.734 176.300 -0.098 0.000 1.025 18 R CA -0.132 55.909 56.100 -0.098 0.000 0.991 18 R CB 1.453 31.701 30.300 -0.087 0.000 1.053 18 R HN 0.770 nan 8.270 nan 0.000 0.479 19 A N 2.717 125.456 122.820 -0.134 0.000 2.375 19 A HA 0.445 4.766 4.320 0.001 0.000 0.295 19 A C -0.957 176.529 177.584 -0.164 0.000 1.066 19 A CA -0.520 51.439 52.037 -0.130 0.000 0.722 19 A CB 1.729 20.647 19.000 -0.137 0.000 1.206 19 A HN 0.611 nan 8.150 nan 0.000 0.435 20 T N 2.807 117.288 114.554 -0.122 0.000 2.823 20 T HA 0.644 4.995 4.350 0.001 0.000 0.279 20 T C -0.334 174.309 174.700 -0.096 0.000 0.998 20 T CA -0.033 61.991 62.100 -0.127 0.000 0.994 20 T CB 0.737 69.552 68.868 -0.089 0.000 0.960 20 T HN 0.473 nan 8.240 nan 0.000 0.448 21 I N 1.953 122.448 120.570 -0.124 0.000 2.530 21 I HA 0.495 4.666 4.170 0.001 0.000 0.297 21 I C -0.142 176.026 176.117 0.084 0.000 1.011 21 I CA -0.646 60.634 61.300 -0.033 0.000 1.107 21 I CB 2.175 40.119 38.000 -0.093 0.000 1.285 21 I HN 0.524 nan 8.210 nan 0.000 0.436 22 S N 3.645 119.472 115.700 0.211 0.000 2.521 22 S HA 0.409 4.880 4.470 0.001 0.000 0.295 22 S C -1.153 173.667 174.600 0.366 0.000 1.098 22 S CA -0.568 57.809 58.200 0.294 0.000 0.999 22 S CB 1.857 65.157 63.200 0.168 0.000 1.034 22 S HN 0.684 nan 8.310 nan 0.000 0.483 23 c N 3.757 122.617 118.600 0.432 0.000 2.301 23 c HA 0.709 5.280 4.570 0.001 0.000 0.323 23 c C -0.643 173.593 174.090 0.242 0.000 1.265 23 c CA -0.608 55.873 56.329 0.253 0.000 1.503 23 c CB -0.575 41.968 42.510 0.054 0.000 2.195 23 c HN 0.954 nan 8.230 nan 0.000 0.477 24 R N 4.127 124.728 120.500 0.168 0.000 2.494 24 R HA 0.721 5.062 4.340 0.001 0.000 0.305 24 R C -0.247 176.129 176.300 0.127 0.000 0.959 24 R CA -0.086 56.115 56.100 0.168 0.000 0.864 24 R CB 1.360 31.727 30.300 0.111 0.000 1.159 24 R HN 0.815 nan 8.270 nan 0.000 0.446 25 A N 1.141 124.052 122.820 0.152 0.000 2.316 25 A HA 0.282 4.603 4.320 0.001 0.000 0.284 25 A C 1.099 178.726 177.584 0.073 0.000 1.115 25 A CA -0.286 51.807 52.037 0.093 0.000 0.812 25 A CB 0.571 19.631 19.000 0.100 0.000 1.064 25 A HN 0.936 nan 8.150 nan 0.000 0.489 26 S N 1.063 116.793 115.700 0.049 0.000 2.440 26 S HA -0.186 4.285 4.470 0.001 0.000 0.240 26 S C 0.884 175.510 174.600 0.044 0.000 1.014 26 S CA 1.798 60.023 58.200 0.041 0.000 0.980 26 S CB -0.342 62.876 63.200 0.030 0.000 0.775 26 S HN 0.718 nan 8.310 nan 0.000 0.499 27 D N 1.561 122.099 120.400 0.229 0.000 2.103 27 D HA 0.115 4.756 4.640 0.001 0.000 0.199 27 D C -0.317 176.046 176.300 0.105 0.000 0.978 27 D CA 1.138 55.258 54.000 0.201 0.000 0.829 27 D CB -0.303 40.617 40.800 0.200 0.000 0.981 27 D HN 0.511 nan 8.370 nan 0.000 0.464 28 D N -2.423 118.020 120.400 0.073 0.000 3.030 28 D HA 0.312 4.953 4.640 0.001 0.000 0.187 28 D C 0.203 176.518 176.300 0.025 0.000 1.126 28 D CA 0.548 54.572 54.000 0.040 0.000 1.124 28 D CB -0.685 40.138 40.800 0.039 0.000 0.658 28 D HN 0.335 nan 8.370 nan 0.000 0.477 29 G N 2.182 110.985 108.800 0.004 0.000 2.013 29 G HA2 -0.076 3.885 3.960 0.001 0.000 0.076 29 G HA3 -0.076 3.885 3.960 0.001 0.000 0.076 29 G C -0.882 173.986 174.900 -0.054 0.000 1.053 29 G CA -0.287 44.804 45.100 -0.015 0.000 1.230 29 G HN 0.786 nan 8.290 nan 0.000 0.431 30 N N 1.291 119.935 118.700 -0.093 0.000 2.294 30 N HA 0.273 5.014 4.740 0.001 0.000 0.248 30 N C -0.200 175.072 175.510 -0.397 0.000 1.242 30 N CA 1.002 53.925 53.050 -0.212 0.000 0.848 30 N CB 0.676 39.026 38.487 -0.229 0.000 1.084 30 N HN 0.482 nan 8.380 nan 0.000 0.457 31 S N 0.872 116.343 115.700 -0.381 0.000 2.593 31 S HA 0.404 4.875 4.470 0.001 0.000 0.297 31 S C -0.317 173.841 174.600 -0.736 0.000 1.112 31 S CA -0.746 57.213 58.200 -0.402 0.000 1.043 31 S CB 0.619 63.831 63.200 0.021 0.000 1.054 31 S HN 0.485 nan 8.310 nan 0.000 0.516 32 F N 1.535 121.406 119.950 -0.132 0.000 2.899 32 F HA 0.425 4.953 4.527 0.001 0.000 0.308 32 F C -0.245 175.167 175.800 -0.645 0.000 1.221 32 F CA -0.477 57.380 58.000 -0.239 0.000 1.265 32 F CB -0.187 38.776 39.000 -0.061 0.000 1.253 32 F HN 0.248 nan 8.300 nan 0.000 0.534 33 L N 1.298 122.042 121.223 -0.798 0.000 2.305 33 L HA 0.540 4.881 4.340 0.001 0.000 0.284 33 L C -0.762 175.560 176.870 -0.913 0.000 1.013 33 L CA -0.237 54.011 54.840 -0.987 0.000 0.819 33 L CB 0.590 41.864 42.059 -1.310 0.000 1.227 33 L HN 0.292 nan 8.230 nan 0.000 0.417 34 H N 1.742 120.655 119.070 -0.261 0.000 2.855 34 H HA 0.633 5.190 4.556 0.001 0.000 0.363 34 H C -1.713 173.474 175.328 -0.235 0.000 1.185 34 H CA -0.745 55.228 56.048 -0.125 0.000 1.174 34 H CB 1.129 30.836 29.762 -0.090 0.000 1.857 34 H HN 0.484 nan 8.280 nan 0.000 0.565 35 W N 0.738 122.059 121.300 0.035 0.000 2.839 35 W HA 0.467 5.128 4.660 0.001 0.000 0.334 35 W C -1.493 175.008 176.519 -0.030 0.000 1.064 35 W CA -0.548 56.863 57.345 0.111 0.000 1.236 35 W CB 1.233 30.782 29.460 0.148 0.000 1.405 35 W HN 0.421 nan 8.180 nan 0.000 0.478 36 Y N 1.668 122.240 120.300 0.453 0.000 2.393 36 Y HA 0.378 4.928 4.550 0.001 0.000 0.341 36 Y C 0.100 176.151 175.900 0.251 0.000 0.988 36 Y CA -1.287 56.998 58.100 0.307 0.000 1.078 36 Y CB 2.007 40.639 38.460 0.287 0.000 1.203 36 Y HN 0.294 nan 8.280 nan 0.000 0.453 37 Q N 2.995 122.897 119.800 0.170 0.000 2.293 37 Q HA 0.351 4.691 4.340 0.001 0.000 0.261 37 Q C -1.335 174.645 176.000 -0.034 0.000 0.960 37 Q CA -0.837 54.877 55.803 -0.148 0.000 0.882 37 Q CB 1.474 30.064 28.738 -0.248 0.000 1.275 37 Q HN 0.790 nan 8.270 nan 0.000 0.445 38 Q N 3.786 123.546 119.800 -0.067 0.000 2.339 38 Q HA 0.326 4.667 4.340 0.001 0.000 0.268 38 Q C -1.447 174.544 176.000 -0.015 0.000 1.027 38 Q CA -0.474 55.354 55.803 0.043 0.000 0.759 38 Q CB 1.312 30.178 28.738 0.213 0.000 1.244 38 Q HN 0.468 nan 8.270 nan 0.000 0.464 39 K N 4.097 124.493 120.400 -0.007 0.000 2.174 39 K HA 0.407 4.728 4.320 0.001 0.000 0.275 39 K C -2.459 174.151 176.600 0.016 0.000 1.015 39 K CA -2.010 54.277 56.287 -0.001 0.000 0.933 39 K CB 1.059 33.561 32.500 0.004 0.000 1.025 39 K HN 0.404 nan 8.250 nan 0.000 0.463 40 P HA -0.021 nan 4.420 nan 0.000 0.264 40 P C 0.436 177.749 177.300 0.021 0.000 1.193 40 P CA 0.717 63.834 63.100 0.027 0.000 0.763 40 P CB 0.772 32.492 31.700 0.034 0.000 0.810 41 G N 2.233 111.043 108.800 0.017 0.000 2.420 41 G HA2 -0.233 3.727 3.960 0.001 0.000 0.221 41 G HA3 -0.233 3.727 3.960 0.001 0.000 0.221 41 G C 0.198 175.102 174.900 0.006 0.000 1.117 41 G CA -0.287 44.820 45.100 0.011 0.000 0.657 41 G HN 0.553 nan 8.290 nan 0.000 0.512 42 Q N 2.271 122.077 119.800 0.010 0.000 2.256 42 Q HA 0.530 4.870 4.340 0.001 0.000 0.232 42 Q C -1.972 174.031 176.000 0.005 0.000 0.965 42 Q CA -1.422 54.386 55.803 0.007 0.000 0.908 42 Q CB 1.145 29.890 28.738 0.012 0.000 1.209 42 Q HN 0.358 nan 8.270 nan 0.000 0.489 43 P HA -0.004 nan 4.420 nan 0.000 0.267 43 P C -2.546 174.768 177.300 0.025 0.000 1.201 43 P CA -0.856 62.241 63.100 -0.004 0.000 0.775 43 P CB -0.363 31.337 31.700 -0.000 0.000 0.854 44 P HA 0.088 nan 4.420 nan 0.000 0.266 44 P C -0.210 177.207 177.300 0.195 0.000 1.195 44 P CA 0.451 63.628 63.100 0.128 0.000 0.768 44 P CB 0.265 32.001 31.700 0.061 0.000 0.838 45 K N 3.410 123.933 120.400 0.206 0.000 2.367 45 K HA 0.330 4.651 4.320 0.001 0.000 0.263 45 K C -0.860 175.799 176.600 0.098 0.000 1.000 45 K CA -0.876 55.488 56.287 0.128 0.000 0.891 45 K CB 0.340 32.864 32.500 0.040 0.000 1.117 45 K HN 0.225 nan 8.250 nan 0.000 0.443 46 L N 6.017 127.254 121.223 0.024 0.000 2.462 46 L HA 0.097 4.438 4.340 0.001 0.000 0.272 46 L C 0.287 177.090 176.870 -0.111 0.000 1.166 46 L CA 0.511 55.217 54.840 -0.222 0.000 0.880 46 L CB 0.521 42.413 42.059 -0.278 0.000 1.142 46 L HN 0.863 nan 8.230 nan 0.000 0.473 47 L N 5.044 126.208 121.223 -0.097 0.000 2.347 47 L HA 0.267 4.608 4.340 0.001 0.000 0.196 47 L C -0.033 176.862 176.870 0.042 0.000 1.072 47 L CA 0.177 54.984 54.840 -0.053 0.000 0.817 47 L CB 0.113 42.121 42.059 -0.085 0.000 1.029 47 L HN 0.418 nan 8.230 nan 0.000 0.478 48 I N 0.013 120.654 120.570 0.118 0.000 2.569 48 I HA 0.262 4.433 4.170 0.001 0.000 0.290 48 I C -1.187 175.097 176.117 0.279 0.000 1.088 48 I CA -0.616 60.801 61.300 0.196 0.000 1.047 48 I CB 1.762 39.894 38.000 0.219 0.000 1.237 48 I HN 0.020 nan 8.210 nan 0.000 0.421 49 Y N 3.350 123.721 120.300 0.119 0.000 2.462 49 Y HA 0.683 5.233 4.550 0.001 0.000 0.346 49 Y C 0.544 176.556 175.900 0.186 0.000 0.976 49 Y CA -1.634 56.581 58.100 0.191 0.000 1.044 49 Y CB 1.318 39.833 38.460 0.092 0.000 1.230 49 Y HN 0.631 nan 8.280 nan 0.000 0.455 50 R N 2.486 123.151 120.500 0.275 0.000 3.422 50 R HA -0.294 4.046 4.340 0.001 0.000 0.267 50 R C 0.784 177.026 176.300 -0.098 0.000 1.074 50 R CA 1.052 57.127 56.100 -0.041 0.000 0.718 50 R CB -1.673 28.590 30.300 -0.061 0.000 1.157 50 R HN 1.347 nan 8.270 nan 0.000 0.440 51 S N -2.863 112.827 115.700 -0.018 0.000 1.718 51 S HA -0.302 4.169 4.470 0.001 0.000 0.238 51 S C 1.040 175.721 174.600 0.134 0.000 0.893 51 S CA 2.354 60.637 58.200 0.137 0.000 1.410 51 S CB -1.499 61.847 63.200 0.243 0.000 1.761 51 S HN 1.052 nan 8.310 nan 0.000 0.531 52 S N 0.408 116.108 115.700 0.001 0.000 2.631 52 S HA 0.416 4.887 4.470 0.001 0.000 0.246 52 S C 0.066 174.608 174.600 -0.097 0.000 1.068 52 S CA 0.252 58.434 58.200 -0.031 0.000 0.995 52 S CB -0.272 62.906 63.200 -0.037 0.000 0.944 52 S HN 0.612 nan 8.310 nan 0.000 0.529 53 N N 2.329 120.881 118.700 -0.247 0.000 2.420 53 N HA 0.442 5.183 4.740 0.001 0.000 0.262 53 N C -1.015 174.383 175.510 -0.186 0.000 1.144 53 N CA -0.244 52.576 53.050 -0.382 0.000 0.952 53 N CB 0.720 38.558 38.487 -1.082 0.000 1.081 53 N HN 0.293 nan 8.380 nan 0.000 0.480 54 L N 3.585 124.796 121.223 -0.020 0.000 2.380 54 L HA 0.242 4.582 4.340 0.001 0.000 0.273 54 L C -0.049 176.934 176.870 0.188 0.000 1.138 54 L CA -0.124 54.769 54.840 0.087 0.000 0.832 54 L CB 0.364 42.468 42.059 0.075 0.000 1.124 54 L HN 0.459 nan 8.230 nan 0.000 0.454 55 I N 3.254 123.941 120.570 0.195 0.000 2.634 55 I HA -0.014 4.157 4.170 0.001 0.000 0.284 55 I C 0.836 177.012 176.117 0.099 0.000 1.124 55 I CA 0.275 61.679 61.300 0.173 0.000 1.417 55 I CB 1.227 39.273 38.000 0.076 0.000 1.396 55 I HN 0.661 nan 8.210 nan 0.000 0.571 56 S N 4.440 120.188 115.700 0.080 0.000 2.673 56 S HA 0.165 4.635 4.470 0.001 0.000 0.308 56 S C 1.120 175.741 174.600 0.035 0.000 1.246 56 S CA 0.839 59.070 58.200 0.053 0.000 1.077 56 S CB -0.210 63.011 63.200 0.036 0.000 0.814 56 S HN 1.070 nan 8.310 nan 0.000 0.503 57 G N 4.052 112.875 108.800 0.038 0.000 2.234 57 G HA2 -0.229 3.731 3.960 0.001 0.000 0.235 57 G HA3 -0.229 3.731 3.960 0.001 0.000 0.235 57 G C 0.099 175.021 174.900 0.036 0.000 0.997 57 G CA 0.001 45.120 45.100 0.032 0.000 0.623 57 G HN 0.756 nan 8.290 nan 0.000 0.514 58 I N 3.264 123.855 120.570 0.035 0.000 2.634 58 I HA 0.373 4.544 4.170 0.001 0.000 0.284 58 I C -1.607 174.574 176.117 0.106 0.000 1.124 58 I CA -1.785 59.534 61.300 0.031 0.000 1.417 58 I CB 0.741 38.730 38.000 -0.018 0.000 1.396 58 I HN -0.084 nan 8.210 nan 0.000 0.571 59 P HA 0.043 nan 4.420 nan 0.000 0.267 59 P C -0.193 177.260 177.300 0.256 0.000 1.205 59 P CA -0.142 63.090 63.100 0.220 0.000 0.765 59 P CB 0.367 32.222 31.700 0.258 0.000 0.828 60 D N 2.980 123.457 120.400 0.127 0.000 2.354 60 D HA -0.185 4.456 4.640 0.001 0.000 0.216 60 D C 1.154 177.469 176.300 0.025 0.000 0.970 60 D CA 0.989 55.035 54.000 0.077 0.000 0.905 60 D CB -0.517 40.304 40.800 0.035 0.000 0.903 60 D HN 0.407 nan 8.370 nan 0.000 0.508 61 R N -0.461 120.030 120.500 -0.014 0.000 2.241 61 R HA -0.023 4.317 4.340 0.001 0.000 0.224 61 R C 0.051 176.119 176.300 -0.387 0.000 1.101 61 R CA 0.362 56.343 56.100 -0.198 0.000 0.995 61 R CB -0.387 29.746 30.300 -0.279 0.000 0.870 61 R HN 0.200 nan 8.270 nan 0.000 0.463 62 F N 1.324 121.243 119.950 -0.051 0.000 2.390 62 F HA 0.150 4.678 4.527 0.001 0.000 0.361 62 F C 0.552 176.297 175.800 -0.091 0.000 1.124 62 F CA -0.372 57.581 58.000 -0.078 0.000 1.149 62 F CB 1.194 40.176 39.000 -0.030 0.000 1.160 62 F HN -0.105 nan 8.300 nan 0.000 0.501 63 S N 1.749 117.434 115.700 -0.024 0.000 2.595 63 S HA 0.966 5.436 4.470 0.001 0.000 0.281 63 S C -0.559 173.978 174.600 -0.106 0.000 1.117 63 S CA -0.898 57.276 58.200 -0.043 0.000 0.873 63 S CB 1.956 65.117 63.200 -0.067 0.000 1.108 63 S HN 0.801 nan 8.310 nan 0.000 0.477 64 G N -0.239 108.525 108.800 -0.060 0.000 2.571 64 G HA2 0.682 4.643 3.960 0.001 0.000 0.304 64 G HA3 0.682 4.643 3.960 0.001 0.000 0.304 64 G C -0.916 174.001 174.900 0.028 0.000 1.314 64 G CA -0.535 44.543 45.100 -0.037 0.000 0.975 64 G HN 0.923 nan 8.290 nan 0.000 0.485 65 S N -0.465 115.278 115.700 0.072 0.000 2.911 65 S HA 0.936 5.406 4.470 0.001 0.000 0.319 65 S C 0.254 174.899 174.600 0.074 0.000 1.154 65 S CA 0.847 59.073 58.200 0.043 0.000 0.857 65 S CB 1.161 64.353 63.200 -0.013 0.000 1.279 65 S HN 2.637 nan 8.310 nan 0.000 0.593 66 G N 0.510 109.261 108.800 -0.081 0.000 2.730 66 G HA2 0.289 4.250 3.960 0.001 0.000 0.686 66 G HA3 0.289 4.250 3.960 0.001 0.000 0.686 66 G C -0.402 174.205 174.900 -0.489 0.000 1.343 66 G CA 0.053 44.934 45.100 -0.364 0.000 0.826 66 G HN 1.985 nan 8.290 nan 0.000 0.582 67 S N -0.073 115.166 115.700 -0.768 0.000 2.615 67 S HA 0.858 5.328 4.470 0.001 0.000 0.269 67 S C 0.721 175.082 174.600 -0.398 0.000 1.161 67 S CA 0.661 58.599 58.200 -0.438 0.000 0.817 67 S CB 2.102 65.204 63.200 -0.162 0.000 1.131 67 S HN 2.310 nan 8.310 nan 0.000 0.467 68 R N -0.052 120.430 120.500 -0.029 0.000 3.862 68 R HA -0.308 4.033 4.340 0.001 0.000 0.335 68 R C 1.433 177.816 176.300 0.139 0.000 0.387 68 R CA 3.188 59.322 56.100 0.056 0.000 1.138 68 R CB -2.290 28.003 30.300 -0.012 0.000 0.907 68 R HN 1.270 nan 8.270 nan 0.000 0.580 69 T N -2.379 112.197 114.554 0.038 0.000 3.001 69 T HA 0.270 4.621 4.350 0.001 0.000 0.251 69 T C -0.223 174.532 174.700 0.091 0.000 1.040 69 T CA 0.470 62.656 62.100 0.143 0.000 0.985 69 T CB 0.395 69.313 68.868 0.083 0.000 1.011 69 T HN 0.393 nan 8.240 nan 0.000 0.509 70 D N 0.845 121.103 120.400 -0.237 0.000 2.471 70 D HA 0.569 5.209 4.640 0.001 0.000 0.245 70 D C -1.416 174.600 176.300 -0.473 0.000 1.116 70 D CA -0.358 53.532 54.000 -0.184 0.000 0.853 70 D CB 0.906 41.639 40.800 -0.111 0.000 1.123 70 D HN 0.200 nan 8.370 nan 0.000 0.540 71 F N 0.709 120.717 119.950 0.097 0.000 2.522 71 F HA 0.646 5.173 4.527 0.001 0.000 0.324 71 F C 0.644 176.599 175.800 0.257 0.000 1.077 71 F CA -0.893 57.210 58.000 0.171 0.000 0.944 71 F CB 2.308 41.435 39.000 0.211 0.000 1.175 71 F HN 0.009 nan 8.300 nan 0.000 0.468 72 T N 2.695 117.469 114.554 0.367 0.000 2.952 72 T HA 0.654 5.005 4.350 0.001 0.000 0.305 72 T C -1.928 172.739 174.700 -0.056 0.000 1.064 72 T CA -0.653 61.559 62.100 0.187 0.000 1.008 72 T CB 1.309 70.209 68.868 0.055 0.000 1.078 72 T HN 0.606 nan 8.240 nan 0.000 0.459 73 L N 3.811 124.790 121.223 -0.408 0.000 2.313 73 L HA 0.818 5.159 4.340 0.001 0.000 0.283 73 L C -0.521 176.079 176.870 -0.452 0.000 1.013 73 L CA 0.160 54.540 54.840 -0.766 0.000 0.816 73 L CB 1.945 42.993 42.059 -1.684 0.000 1.236 73 L HN 0.832 nan 8.230 nan 0.000 0.419 74 T N 6.489 120.838 114.554 -0.341 0.000 2.824 74 T HA 0.654 5.005 4.350 0.001 0.000 0.282 74 T C -0.419 174.069 174.700 -0.353 0.000 0.993 74 T CA -0.100 61.831 62.100 -0.281 0.000 0.967 74 T CB 0.965 69.714 68.868 -0.198 0.000 0.960 74 T HN 0.468 nan 8.240 nan 0.000 0.441 75 I N 3.681 124.010 120.570 -0.402 0.000 2.410 75 I HA 0.493 4.663 4.170 0.001 0.000 0.286 75 I C -0.073 175.818 176.117 -0.376 0.000 1.009 75 I CA -0.593 60.360 61.300 -0.579 0.000 1.111 75 I CB 1.213 38.854 38.000 -0.598 0.000 1.262 75 I HN 0.523 nan 8.210 nan 0.000 0.443 76 N N 7.923 126.413 118.700 -0.349 0.000 2.578 76 N HA 0.313 5.054 4.740 0.001 0.000 0.282 76 N C -3.097 172.307 175.510 -0.176 0.000 1.119 76 N CA -1.033 51.887 53.050 -0.217 0.000 0.948 76 N CB 2.911 41.298 38.487 -0.168 0.000 1.546 76 N HN 0.271 nan 8.380 nan 0.000 0.525 77 P HA 0.070 nan 4.420 nan 0.000 0.280 77 P C -0.044 177.178 177.300 -0.130 0.000 1.244 77 P CA -0.347 62.683 63.100 -0.117 0.000 0.784 77 P CB 1.679 33.332 31.700 -0.077 0.000 0.913 78 V N 3.718 123.562 119.914 -0.118 0.000 2.425 78 V HA 0.062 4.183 4.120 0.001 0.000 0.276 78 V C 0.275 176.343 176.094 -0.043 0.000 1.017 78 V CA 0.110 62.353 62.300 -0.095 0.000 1.062 78 V CB -0.552 31.227 31.823 -0.073 0.000 0.997 78 V HN 0.451 nan 8.190 nan 0.000 0.476 79 E N 5.054 125.242 120.200 -0.020 0.000 2.313 79 E HA 0.363 4.714 4.350 0.001 0.000 0.272 79 E C 1.152 177.775 176.600 0.038 0.000 1.038 79 E CA 0.242 56.648 56.400 0.011 0.000 0.863 79 E CB 1.813 31.529 29.700 0.027 0.000 1.060 79 E HN 0.862 nan 8.360 nan 0.000 0.402 80 A N 2.730 125.566 122.820 0.028 0.000 2.255 80 A HA -0.186 4.135 4.320 0.001 0.000 0.218 80 A C 1.132 178.748 177.584 0.054 0.000 1.175 80 A CA 1.749 53.806 52.037 0.033 0.000 0.682 80 A CB -0.442 18.566 19.000 0.014 0.000 0.784 80 A HN 0.605 nan 8.150 nan 0.000 0.482 81 D N -1.684 118.760 120.400 0.073 0.000 2.525 81 D HA 0.031 4.672 4.640 0.001 0.000 0.229 81 D C -0.600 175.785 176.300 0.143 0.000 1.202 81 D CA -0.107 53.946 54.000 0.088 0.000 0.828 81 D CB -0.005 40.837 40.800 0.070 0.000 1.008 81 D HN 0.247 nan 8.370 nan 0.000 0.493 82 D N 0.468 120.977 120.400 0.181 0.000 2.395 82 D HA 0.063 4.704 4.640 0.001 0.000 0.213 82 D C 0.460 176.944 176.300 0.306 0.000 1.110 82 D CA -0.145 54.040 54.000 0.309 0.000 0.835 82 D CB 1.560 42.570 40.800 0.350 0.000 0.965 82 D HN 0.080 nan 8.370 nan 0.000 0.505 83 V N 1.760 121.783 119.914 0.181 0.000 2.341 83 V HA 0.423 4.544 4.120 0.001 0.000 0.248 83 V C 0.437 176.604 176.094 0.121 0.000 1.107 83 V CA 0.172 62.562 62.300 0.150 0.000 1.069 83 V CB -0.268 31.613 31.823 0.097 0.000 1.177 83 V HN 0.195 nan 8.190 nan 0.000 0.492 84 A N 4.168 127.077 122.820 0.147 0.000 2.568 84 A HA 0.845 5.166 4.320 0.001 0.000 0.291 84 A C -0.341 177.219 177.584 -0.040 0.000 1.159 84 A CA -0.624 51.413 52.037 0.001 0.000 0.679 84 A CB 1.627 20.529 19.000 -0.163 0.000 1.285 84 A HN 0.402 nan 8.150 nan 0.000 0.428 85 T N 0.854 115.303 114.554 -0.175 0.000 2.824 85 T HA 0.617 4.968 4.350 0.001 0.000 0.280 85 T C -1.445 172.993 174.700 -0.438 0.000 0.995 85 T CA 0.311 62.287 62.100 -0.207 0.000 1.009 85 T CB 0.339 69.079 68.868 -0.214 0.000 0.955 85 T HN 0.333 nan 8.240 nan 0.000 0.452 86 Y N 1.639 121.872 120.300 -0.112 0.000 2.377 86 Y HA 0.575 5.126 4.550 0.001 0.000 0.339 86 Y C -0.513 175.393 175.900 0.009 0.000 1.011 86 Y CA -0.972 57.181 58.100 0.089 0.000 1.093 86 Y CB 1.157 39.773 38.460 0.259 0.000 1.201 86 Y HN 0.581 nan 8.280 nan 0.000 0.455 87 Y N 1.089 121.666 120.300 0.461 0.000 2.499 87 Y HA 0.592 5.142 4.550 0.001 0.000 0.347 87 Y C -0.047 175.968 175.900 0.190 0.000 0.987 87 Y CA -1.440 56.847 58.100 0.311 0.000 1.044 87 Y CB 1.437 40.054 38.460 0.262 0.000 1.245 87 Y HN 0.713 nan 8.280 nan 0.000 0.461 88 c N 0.793 119.392 118.600 -0.001 0.000 2.358 88 c HA 0.823 5.394 4.570 0.001 0.000 0.354 88 c C -0.586 173.394 174.090 -0.184 0.000 1.183 88 c CA -0.746 55.281 56.329 -0.503 0.000 2.150 88 c CB 1.286 43.154 42.510 -1.069 0.000 2.361 88 c HN 0.888 nan 8.230 nan 0.000 0.535 89 Q N 0.991 120.634 119.800 -0.263 0.000 2.315 89 Q HA 0.508 4.849 4.340 0.001 0.000 0.273 89 Q C -1.547 174.287 176.000 -0.277 0.000 1.053 89 Q CA -0.111 55.527 55.803 -0.274 0.000 0.817 89 Q CB 2.239 30.850 28.738 -0.212 0.000 1.326 89 Q HN 0.945 nan 8.270 nan 0.000 0.423 90 Q N 0.459 120.102 119.800 -0.263 0.000 2.274 90 Q HA 0.570 4.911 4.340 0.001 0.000 0.260 90 Q C -0.674 175.287 176.000 -0.066 0.000 0.974 90 Q CA -0.513 55.170 55.803 -0.199 0.000 0.876 90 Q CB 1.939 30.577 28.738 -0.166 0.000 1.297 90 Q HN 0.498 nan 8.270 nan 0.000 0.446 91 S N 0.633 116.379 115.700 0.077 0.000 2.902 91 S HA 0.168 4.639 4.470 0.001 0.000 0.250 91 S C 0.286 174.845 174.600 -0.068 0.000 1.046 91 S CA -0.194 58.039 58.200 0.054 0.000 1.069 91 S CB -0.366 62.928 63.200 0.158 0.000 0.967 91 S HN 0.778 nan 8.310 nan 0.000 0.530 92 N N 1.988 120.676 118.700 -0.020 0.000 2.135 92 N HA -0.006 4.734 4.740 0.001 0.000 0.186 92 N C 0.042 175.490 175.510 -0.103 0.000 1.027 92 N CA 0.963 53.967 53.050 -0.078 0.000 0.849 92 N CB 0.262 38.809 38.487 0.099 0.000 1.002 92 N HN 0.553 nan 8.380 nan 0.000 0.425 93 E N 0.468 120.634 120.200 -0.057 0.000 2.272 93 E HA 0.157 4.508 4.350 0.001 0.000 0.269 93 E C -1.517 175.056 176.600 -0.045 0.000 0.877 93 E CA -0.774 55.596 56.400 -0.050 0.000 0.755 93 E CB 1.610 31.295 29.700 -0.025 0.000 1.192 93 E HN 0.262 nan 8.360 nan 0.000 0.422 94 D N 3.847 124.220 120.400 -0.046 0.000 2.399 94 D HA 0.120 4.761 4.640 0.001 0.000 0.241 94 D C -1.830 174.458 176.300 -0.021 0.000 1.133 94 D CA -0.999 52.981 54.000 -0.033 0.000 0.890 94 D CB 0.375 41.156 40.800 -0.031 0.000 1.201 94 D HN 0.199 nan 8.370 nan 0.000 0.432 95 P HA 0.090 nan 4.420 nan 0.000 0.271 95 P C -0.090 177.203 177.300 -0.013 0.000 1.218 95 P CA -0.316 62.779 63.100 -0.008 0.000 0.780 95 P CB 0.984 32.686 31.700 0.003 0.000 0.901 96 L N 3.003 124.218 121.223 -0.012 0.000 2.369 96 L HA 0.159 4.500 4.340 0.001 0.000 0.279 96 L C 1.029 177.895 176.870 -0.007 0.000 1.108 96 L CA 0.211 55.024 54.840 -0.046 0.000 0.852 96 L CB 0.057 42.077 42.059 -0.065 0.000 1.169 96 L HN 0.492 nan 8.230 nan 0.000 0.452 97 T N -0.050 114.471 114.554 -0.055 0.000 2.925 97 T HA 0.704 5.055 4.350 0.001 0.000 0.285 97 T C -0.453 174.197 174.700 -0.083 0.000 1.021 97 T CA -0.637 61.480 62.100 0.028 0.000 1.042 97 T CB 1.652 70.531 68.868 0.018 0.000 1.037 97 T HN 0.105 nan 8.240 nan 0.000 0.481 98 F N -0.137 119.768 119.950 -0.075 0.000 2.579 98 F HA 0.719 5.247 4.527 0.001 0.000 0.324 98 F C 0.942 176.733 175.800 -0.014 0.000 1.058 98 F CA -1.032 56.922 58.000 -0.076 0.000 0.944 98 F CB 1.535 40.429 39.000 -0.178 0.000 1.245 98 F HN 0.943 nan 8.300 nan 0.000 0.477 99 G N -0.122 108.808 108.800 0.216 0.000 2.547 99 G HA2 0.455 4.416 3.960 0.001 0.000 0.291 99 G HA3 0.455 4.416 3.960 0.001 0.000 0.291 99 G C 0.700 175.753 174.900 0.255 0.000 1.211 99 G CA -0.275 44.931 45.100 0.176 0.000 0.950 99 G HN 0.914 nan 8.290 nan 0.000 0.504 100 A N -0.938 121.988 122.820 0.177 0.000 2.194 100 A HA 0.395 4.715 4.320 0.001 0.000 0.220 100 A C 1.621 179.309 177.584 0.174 0.000 1.162 100 A CA 1.817 53.954 52.037 0.168 0.000 0.674 100 A CB -1.040 18.018 19.000 0.098 0.000 0.789 100 A HN 2.649 nan 8.150 nan 0.000 0.470 101 G N -2.446 106.427 108.800 0.122 0.000 3.019 101 G HA2 0.065 4.026 3.960 0.001 0.000 0.686 101 G HA3 0.065 4.026 3.960 0.001 0.000 0.686 101 G C -0.420 174.433 174.900 -0.079 0.000 1.056 101 G CA -0.303 44.647 45.100 -0.250 0.000 0.774 101 G HN 0.701 nan 8.290 nan 0.000 0.583 102 T N 2.320 116.871 114.554 -0.006 0.000 2.794 102 T HA 0.613 4.963 4.350 0.001 0.000 0.280 102 T C 0.507 175.261 174.700 0.090 0.000 0.987 102 T CA -0.280 61.867 62.100 0.079 0.000 0.993 102 T CB 1.470 70.430 68.868 0.152 0.000 0.939 102 T HN 0.885 nan 8.240 nan 0.000 0.449 103 K N 3.735 124.176 120.400 0.069 0.000 2.206 103 K HA 0.537 4.857 4.320 0.001 0.000 0.264 103 K C -0.869 175.811 176.600 0.133 0.000 0.967 103 K CA -0.824 55.520 56.287 0.096 0.000 0.844 103 K CB 0.992 33.518 32.500 0.044 0.000 1.099 103 K HN 0.430 nan 8.250 nan 0.000 0.441 104 L N 3.764 125.104 121.223 0.195 0.000 2.281 104 L HA 0.265 4.606 4.340 0.001 0.000 0.285 104 L C -0.344 176.614 176.870 0.146 0.000 1.074 104 L CA -0.198 54.742 54.840 0.168 0.000 0.817 104 L CB 1.159 43.346 42.059 0.214 0.000 1.168 104 L HN 0.834 nan 8.230 nan 0.000 0.434 105 E N 3.837 124.117 120.200 0.134 0.000 2.199 105 E HA 0.355 4.706 4.350 0.001 0.000 0.265 105 E C -0.569 176.111 176.600 0.134 0.000 0.882 105 E CA -0.962 55.532 56.400 0.157 0.000 0.759 105 E CB 2.489 32.320 29.700 0.219 0.000 1.148 105 E HN 0.343 nan 8.360 nan 0.000 0.412 106 I N 2.767 123.393 120.570 0.093 0.000 2.880 106 I HA -0.084 4.087 4.170 0.001 0.000 0.296 106 I C 0.658 176.804 176.117 0.049 0.000 1.220 106 I CA 0.691 62.016 61.300 0.042 0.000 1.435 106 I CB -0.108 37.884 38.000 -0.014 0.000 1.339 106 I HN 0.484 nan 8.210 nan 0.000 0.583 107 K N 6.714 127.114 120.400 0.000 0.000 2.143 107 K HA 0.571 4.891 4.320 0.001 0.000 0.272 107 K C -0.276 176.153 176.600 -0.285 0.000 1.001 107 K CA -0.568 55.684 56.287 -0.059 0.000 0.915 107 K CB 1.321 33.840 32.500 0.031 0.000 1.047 107 K HN 0.772 nan 8.250 nan 0.000 0.458 108 R N 1.137 121.255 120.500 -0.637 0.000 2.810 108 R HA 0.621 4.962 4.340 0.001 0.000 0.266 108 R C -1.262 174.791 176.300 -0.412 0.000 1.061 108 R CA -1.139 54.655 56.100 -0.510 0.000 0.943 108 R CB 0.548 30.522 30.300 -0.544 0.000 1.237 108 R HN 0.499 nan 8.270 nan 0.000 0.459 109 A N 0.727 123.432 122.820 -0.191 0.000 2.346 109 A HA 0.252 4.573 4.320 0.001 0.000 0.252 109 A C -0.624 177.016 177.584 0.093 0.000 1.089 109 A CA -0.281 51.739 52.037 -0.029 0.000 0.797 109 A CB -0.106 18.890 19.000 -0.006 0.000 1.047 109 A HN 0.659 nan 8.150 nan 0.000 0.494 110 D N 0.255 120.758 120.400 0.173 0.000 2.414 110 D HA 0.463 5.104 4.640 0.001 0.000 0.242 110 D C 0.013 176.433 176.300 0.200 0.000 1.129 110 D CA 1.267 55.411 54.000 0.241 0.000 0.885 110 D CB 0.994 41.868 40.800 0.124 0.000 1.198 110 D HN 0.740 nan 8.370 nan 0.000 0.437 111 A N 0.934 123.931 122.820 0.294 0.000 2.427 111 A HA 0.685 5.006 4.320 0.001 0.000 0.298 111 A C -0.489 177.317 177.584 0.370 0.000 1.036 111 A CA -0.722 51.472 52.037 0.262 0.000 0.701 111 A CB 1.461 20.608 19.000 0.246 0.000 1.250 111 A HN 0.548 nan 8.150 nan 0.000 0.412 112 A N 3.499 126.484 122.820 0.274 0.000 2.322 112 A HA 0.775 5.096 4.320 0.001 0.000 0.269 112 A C -2.304 175.422 177.584 0.237 0.000 1.094 112 A CA -1.545 50.680 52.037 0.315 0.000 0.807 112 A CB -0.135 18.972 19.000 0.179 0.000 1.047 112 A HN 0.616 nan 8.150 nan 0.000 0.487 113 P HA 0.128 nan 4.420 nan 0.000 0.276 113 P C -0.542 176.781 177.300 0.038 0.000 1.243 113 P CA 0.210 63.337 63.100 0.045 0.000 0.768 113 P CB 0.454 31.940 31.700 -0.357 0.000 0.856 114 T N 2.975 117.581 114.554 0.088 0.000 2.992 114 T HA 0.201 4.552 4.350 0.001 0.000 0.299 114 T C 0.750 175.490 174.700 0.067 0.000 1.027 114 T CA -0.458 61.681 62.100 0.065 0.000 1.001 114 T CB -0.359 68.555 68.868 0.076 0.000 1.005 114 T HN 0.138 nan 8.240 nan 0.000 0.599 115 V N 3.120 123.045 119.914 0.019 0.000 2.963 115 V HA 0.335 4.455 4.120 0.001 0.000 0.306 115 V C 0.619 176.738 176.094 0.043 0.000 1.077 115 V CA 0.084 62.390 62.300 0.009 0.000 1.124 115 V CB 1.124 32.906 31.823 -0.068 0.000 0.987 115 V HN 0.920 nan 8.190 nan 0.000 0.487 116 S N 3.037 118.783 115.700 0.077 0.000 2.535 116 S HA 0.578 5.049 4.470 0.001 0.000 0.272 116 S C -0.831 173.731 174.600 -0.063 0.000 1.149 116 S CA -0.449 57.767 58.200 0.027 0.000 0.888 116 S CB 1.785 65.066 63.200 0.134 0.000 1.110 116 S HN 0.614 nan 8.310 nan 0.000 0.463 117 I N 2.230 122.631 120.570 -0.281 0.000 2.562 117 I HA 0.623 4.794 4.170 0.001 0.000 0.301 117 I C -1.752 173.924 176.117 -0.735 0.000 1.003 117 I CA -1.042 60.108 61.300 -0.251 0.000 1.127 117 I CB 1.157 39.162 38.000 0.008 0.000 1.304 117 I HN 0.586 nan 8.210 nan 0.000 0.446 118 F N 6.633 126.589 119.950 0.010 0.000 2.499 118 F HA 0.481 5.008 4.527 0.001 0.000 0.333 118 F C -2.232 173.467 175.800 -0.169 0.000 1.138 118 F CA -2.017 55.936 58.000 -0.078 0.000 0.945 118 F CB 1.313 40.283 39.000 -0.050 0.000 1.181 118 F HN 0.234 nan 8.300 nan 0.000 0.435 119 P HA 0.170 nan 4.420 nan 0.000 0.274 119 P C -2.615 174.586 177.300 -0.165 0.000 1.260 119 P CA -1.138 61.714 63.100 -0.412 0.000 0.793 119 P CB 0.024 31.264 31.700 -0.767 0.000 1.048 120 P HA 0.079 nan 4.420 nan 0.000 0.271 120 P C -0.493 176.726 177.300 -0.136 0.000 1.220 120 P CA 0.096 63.063 63.100 -0.221 0.000 0.768 120 P CB 0.073 31.517 31.700 -0.427 0.000 0.848 121 S N 1.329 116.973 115.700 -0.093 0.000 2.510 121 S HA 0.060 4.531 4.470 0.001 0.000 0.279 121 S C 1.508 176.068 174.600 -0.067 0.000 1.284 121 S CA -0.011 58.155 58.200 -0.057 0.000 1.059 121 S CB 0.164 63.340 63.200 -0.039 0.000 0.901 121 S HN 0.523 nan 8.310 nan 0.000 0.491 122 S N 2.169 117.843 115.700 -0.043 0.000 2.434 122 S HA -0.414 4.057 4.470 0.001 0.000 0.250 122 S C 1.513 176.091 174.600 -0.036 0.000 1.102 122 S CA 1.876 60.058 58.200 -0.030 0.000 1.104 122 S CB -0.987 62.206 63.200 -0.011 0.000 0.957 122 S HN 0.876 nan 8.310 nan 0.000 0.456 123 E N 0.965 121.144 120.200 -0.036 0.000 2.058 123 E HA -0.239 4.112 4.350 0.001 0.000 0.194 123 E C 2.455 179.027 176.600 -0.047 0.000 0.997 123 E CA 1.425 57.805 56.400 -0.035 0.000 0.801 123 E CB -0.255 29.426 29.700 -0.031 0.000 0.746 123 E HN 0.774 nan 8.360 nan 0.000 0.450 124 Q N -0.046 119.714 119.800 -0.067 0.000 2.050 124 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 124 Q C 2.349 178.294 176.000 -0.092 0.000 0.980 124 Q CA 1.300 57.052 55.803 -0.086 0.000 0.840 124 Q CB -0.017 28.650 28.738 -0.119 0.000 0.898 124 Q HN 0.316 nan 8.270 nan 0.000 0.424 125 L N 0.155 121.317 121.223 -0.102 0.000 2.042 125 L HA -0.214 4.127 4.340 0.001 0.000 0.210 125 L C 2.756 179.602 176.870 -0.039 0.000 1.076 125 L CA 1.831 56.621 54.840 -0.083 0.000 0.749 125 L CB -0.936 41.087 42.059 -0.060 0.000 0.893 125 L HN 0.400 nan 8.230 nan 0.000 0.432 126 T N -3.355 111.181 114.554 -0.029 0.000 2.803 126 T HA -0.155 4.196 4.350 0.001 0.000 0.269 126 T C 1.491 176.181 174.700 -0.018 0.000 1.052 126 T CA 1.329 63.420 62.100 -0.016 0.000 1.136 126 T CB -0.558 68.303 68.868 -0.013 0.000 0.864 126 T HN 0.403 nan 8.240 nan 0.000 0.467 127 S N 0.156 115.840 115.700 -0.028 0.000 2.618 127 S HA 0.580 5.051 4.470 0.001 0.000 0.242 127 S C 1.588 176.172 174.600 -0.027 0.000 0.972 127 S CA -0.135 58.050 58.200 -0.025 0.000 1.004 127 S CB -0.263 62.921 63.200 -0.027 0.000 0.778 127 S HN 1.131 nan 8.310 nan 0.000 0.459 128 G N 0.005 108.790 108.800 -0.026 0.000 2.199 128 G HA2 -0.104 3.857 3.960 0.001 0.000 0.254 128 G HA3 -0.104 3.857 3.960 0.001 0.000 0.254 128 G C 0.262 175.141 174.900 -0.034 0.000 0.982 128 G CA -0.356 44.732 45.100 -0.020 0.000 0.632 128 G HN 1.211 nan 8.290 nan 0.000 0.529 129 G N -0.508 108.255 108.800 -0.062 0.000 2.530 129 G HA2 0.822 4.782 3.960 0.001 0.000 0.316 129 G HA3 0.822 4.782 3.960 0.001 0.000 0.316 129 G C -0.424 174.383 174.900 -0.156 0.000 1.298 129 G CA 0.379 45.427 45.100 -0.087 0.000 0.948 129 G HN 1.508 nan 8.290 nan 0.000 0.486 130 A N 1.680 124.377 122.820 -0.205 0.000 2.304 130 A HA 0.783 5.104 4.320 0.001 0.000 0.314 130 A C 0.029 177.424 177.584 -0.316 0.000 1.187 130 A CA -0.546 51.269 52.037 -0.371 0.000 0.810 130 A CB 1.238 19.847 19.000 -0.652 0.000 1.183 130 A HN 0.674 nan 8.150 nan 0.000 0.487 131 S N 1.390 116.915 115.700 -0.292 0.000 2.456 131 S HA 0.512 4.983 4.470 0.001 0.000 0.316 131 S C -0.221 174.241 174.600 -0.229 0.000 1.089 131 S CA -0.510 57.546 58.200 -0.240 0.000 1.101 131 S CB 1.319 64.419 63.200 -0.167 0.000 0.995 131 S HN 0.579 nan 8.310 nan 0.000 0.468 132 V N 3.713 123.481 119.914 -0.244 0.000 2.439 132 V HA 0.502 4.622 4.120 0.001 0.000 0.282 132 V C -0.184 175.917 176.094 0.011 0.000 1.039 132 V CA -0.636 61.616 62.300 -0.081 0.000 0.913 132 V CB 1.383 33.201 31.823 -0.009 0.000 0.983 132 V HN 0.642 nan 8.190 nan 0.000 0.460 133 V N 3.704 123.726 119.914 0.181 0.000 2.444 133 V HA 0.322 4.443 4.120 0.001 0.000 0.294 133 V C -0.266 175.927 176.094 0.165 0.000 1.022 133 V CA -0.458 61.908 62.300 0.109 0.000 0.850 133 V CB 1.773 33.494 31.823 -0.171 0.000 0.992 133 V HN 1.004 nan 8.190 nan 0.000 0.426 134 c N 6.365 125.044 118.600 0.133 0.000 2.255 134 c HA 0.624 5.195 4.570 0.001 0.000 0.326 134 c C -0.279 173.683 174.090 -0.213 0.000 1.258 134 c CA -0.646 55.650 56.329 -0.056 0.000 1.676 134 c CB -0.572 41.795 42.510 -0.239 0.000 2.314 134 c HN 0.672 nan 8.230 nan 0.000 0.509 135 F N 6.244 126.313 119.950 0.199 0.000 2.371 135 F HA 0.428 4.956 4.527 0.002 0.000 0.363 135 F C 0.142 175.971 175.800 0.047 0.000 1.122 135 F CA -0.734 57.339 58.000 0.121 0.000 1.129 135 F CB 0.646 39.753 39.000 0.179 0.000 1.173 135 F HN 0.262 nan 8.300 nan 0.000 0.489 136 L N 5.328 126.639 121.223 0.147 0.000 2.352 136 L HA 0.286 4.627 4.340 0.001 0.000 0.272 136 L C 0.047 177.033 176.870 0.194 0.000 1.109 136 L CA -0.067 54.794 54.840 0.035 0.000 0.952 136 L CB -0.562 41.388 42.059 -0.181 0.000 1.314 136 L HN 0.460 nan 8.230 nan 0.000 0.427 137 N N 2.486 121.315 118.700 0.216 0.000 2.443 137 N HA 0.343 5.084 4.740 0.001 0.000 0.293 137 N C -0.367 175.314 175.510 0.285 0.000 1.159 137 N CA -0.646 52.552 53.050 0.246 0.000 0.904 137 N CB 1.455 40.026 38.487 0.140 0.000 1.214 137 N HN 0.326 nan 8.380 nan 0.000 0.513 138 N N 0.475 119.310 118.700 0.225 0.000 2.708 138 N HA -0.190 4.551 4.740 0.001 0.000 0.255 138 N C -1.208 174.470 175.510 0.280 0.000 1.046 138 N CA 0.808 53.957 53.050 0.165 0.000 0.715 138 N CB -1.671 36.887 38.487 0.118 0.000 0.895 138 N HN 0.442 nan 8.380 nan 0.000 0.545 139 F N -1.627 118.409 119.950 0.142 0.000 2.561 139 F HA 0.785 5.313 4.527 0.001 0.000 0.321 139 F C -0.410 175.613 175.800 0.371 0.000 1.065 139 F CA -1.545 56.585 58.000 0.217 0.000 0.934 139 F CB 1.215 40.247 39.000 0.054 0.000 1.215 139 F HN 0.022 nan 8.300 nan 0.000 0.471 140 Y N 3.904 124.495 120.300 0.485 0.000 2.406 140 Y HA 0.621 5.171 4.550 0.002 0.000 0.340 140 Y C -2.784 173.423 175.900 0.513 0.000 0.975 140 Y CA -2.525 55.817 58.100 0.404 0.000 1.056 140 Y CB 2.538 41.120 38.460 0.204 0.000 1.210 140 Y HN 0.514 nan 8.280 nan 0.000 0.448 141 P HA 0.193 nan 4.420 nan 0.000 0.312 141 P C -0.441 176.904 177.300 0.076 0.000 1.308 141 P CA -0.117 62.656 63.100 -0.546 0.000 0.743 141 P CB 1.568 33.007 31.700 -0.435 0.000 1.364 142 K N -0.768 119.528 120.400 -0.173 0.000 2.025 142 K HA -0.015 4.306 4.320 0.001 0.000 0.207 142 K C 0.344 177.073 176.600 0.215 0.000 1.049 142 K CA 1.050 57.181 56.287 -0.259 0.000 0.933 142 K CB -0.634 31.484 32.500 -0.636 0.000 0.714 142 K HN 0.428 nan 8.250 nan 0.000 0.438 143 D N 1.793 122.271 120.400 0.130 0.000 2.412 143 D HA 0.108 4.749 4.640 0.001 0.000 0.257 143 D C -0.218 176.246 176.300 0.274 0.000 1.217 143 D CA 0.710 54.815 54.000 0.176 0.000 0.897 143 D CB 0.743 41.594 40.800 0.085 0.000 1.132 143 D HN 0.148 nan 8.370 nan 0.000 0.493 144 I N 1.876 122.610 120.570 0.274 0.000 3.102 144 I HA 0.301 4.472 4.170 0.001 0.000 0.310 144 I C -1.372 174.808 176.117 0.105 0.000 1.246 144 I CA -0.875 60.474 61.300 0.082 0.000 0.979 144 I CB 2.561 40.427 38.000 -0.223 0.000 1.267 144 I HN 0.112 nan 8.210 nan 0.000 0.451 145 N N 2.676 121.373 118.700 -0.007 0.000 2.310 145 N HA 0.583 5.324 4.740 0.001 0.000 0.292 145 N C -1.804 173.659 175.510 -0.079 0.000 1.049 145 N CA -0.451 52.601 53.050 0.003 0.000 0.849 145 N CB 2.593 41.088 38.487 0.014 0.000 1.532 145 N HN 0.190 nan 8.380 nan 0.000 0.479 146 V N 2.444 122.310 119.914 -0.080 0.000 2.326 146 V HA 0.424 4.545 4.120 0.001 0.000 0.281 146 V C -0.618 175.376 176.094 -0.166 0.000 1.015 146 V CA -0.766 61.425 62.300 -0.182 0.000 0.823 146 V CB 0.831 32.514 31.823 -0.233 0.000 1.009 146 V HN 0.538 nan 8.190 nan 0.000 0.436 147 K N 3.887 124.183 120.400 -0.173 0.000 2.227 147 K HA 0.446 4.767 4.320 0.001 0.000 0.280 147 K C -1.081 175.445 176.600 -0.123 0.000 1.041 147 K CA -0.048 56.186 56.287 -0.088 0.000 0.905 147 K CB 0.967 33.436 32.500 -0.051 0.000 1.068 147 K HN 0.615 nan 8.250 nan 0.000 0.470 148 W N 3.053 124.346 121.300 -0.012 0.000 2.291 148 W HA 0.301 4.961 4.660 0.001 0.000 0.312 148 W C -0.097 176.404 176.519 -0.030 0.000 1.061 148 W CA -0.547 56.794 57.345 -0.007 0.000 1.296 148 W CB 1.049 30.518 29.460 0.015 0.000 1.223 148 W HN 0.225 nan 8.180 nan 0.000 0.421 149 K N 4.587 125.086 120.400 0.165 0.000 2.307 149 K HA 0.514 4.835 4.320 0.001 0.000 0.263 149 K C -0.680 175.900 176.600 -0.032 0.000 0.973 149 K CA -0.689 55.623 56.287 0.040 0.000 0.846 149 K CB 1.589 34.078 32.500 -0.018 0.000 1.100 149 K HN 0.354 nan 8.250 nan 0.000 0.438 150 I N 3.701 124.189 120.570 -0.137 0.000 2.355 150 I HA 0.027 4.198 4.170 0.001 0.000 0.288 150 I C 0.528 176.448 176.117 -0.328 0.000 0.999 150 I CA 0.152 61.224 61.300 -0.379 0.000 1.163 150 I CB 1.254 38.989 38.000 -0.442 0.000 1.316 150 I HN 0.881 nan 8.210 nan 0.000 0.454 151 D N 4.944 125.148 120.400 -0.328 0.000 2.978 151 D HA -0.252 4.388 4.640 0.001 0.000 0.205 151 D C 0.791 177.017 176.300 -0.123 0.000 1.093 151 D CA 1.570 55.464 54.000 -0.177 0.000 1.006 151 D CB -1.038 39.723 40.800 -0.064 0.000 1.116 151 D HN 1.039 nan 8.370 nan 0.000 0.419 152 G N -1.427 107.297 108.800 -0.127 0.000 2.259 152 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 152 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 152 G C 0.217 175.079 174.900 -0.063 0.000 1.001 152 G CA 0.589 45.639 45.100 -0.082 0.000 0.627 152 G HN 0.910 nan 8.290 nan 0.000 0.501 153 S N 1.777 117.436 115.700 -0.068 0.000 2.545 153 S HA 0.494 4.965 4.470 0.001 0.000 0.275 153 S C 0.337 174.917 174.600 -0.035 0.000 1.299 153 S CA -0.514 57.659 58.200 -0.045 0.000 1.048 153 S CB 1.882 65.059 63.200 -0.039 0.000 0.938 153 S HN 0.399 nan 8.310 nan 0.000 0.496 154 E N 1.489 121.682 120.200 -0.011 0.000 2.459 154 E HA 0.023 4.374 4.350 0.001 0.000 0.264 154 E C 0.010 176.624 176.600 0.023 0.000 1.055 154 E CA 0.350 56.758 56.400 0.014 0.000 0.957 154 E CB 0.399 30.108 29.700 0.015 0.000 0.952 154 E HN 0.478 nan 8.360 nan 0.000 0.448 155 R N 1.874 122.411 120.500 0.063 0.000 2.531 155 R HA 0.073 4.413 4.340 0.001 0.000 0.293 155 R C 0.089 176.444 176.300 0.092 0.000 1.124 155 R CA -0.111 56.023 56.100 0.056 0.000 0.945 155 R CB 0.308 30.628 30.300 0.034 0.000 1.195 155 R HN 0.574 nan 8.270 nan 0.000 0.433 156 Q N 1.573 121.411 119.800 0.064 0.000 2.378 156 Q HA 0.285 4.626 4.340 0.001 0.000 0.229 156 Q C -0.357 175.670 176.000 0.044 0.000 0.882 156 Q CA -0.300 55.548 55.803 0.076 0.000 0.936 156 Q CB 0.285 29.064 28.738 0.067 0.000 1.092 156 Q HN 0.329 nan 8.270 nan 0.000 0.535 157 N N 1.852 120.564 118.700 0.020 0.000 2.438 157 N HA 0.228 4.969 4.740 0.001 0.000 0.267 157 N C 0.371 175.867 175.510 -0.024 0.000 1.222 157 N CA 1.354 54.407 53.050 0.004 0.000 0.930 157 N CB 1.057 39.546 38.487 0.004 0.000 1.083 157 N HN 0.574 nan 8.380 nan 0.000 0.476 158 G N 0.498 109.284 108.800 -0.024 0.000 2.140 158 G HA2 -0.211 3.750 3.960 0.001 0.000 0.211 158 G HA3 -0.211 3.750 3.960 0.001 0.000 0.211 158 G C -0.373 174.471 174.900 -0.094 0.000 1.013 158 G CA -0.271 44.795 45.100 -0.057 0.000 0.705 158 G HN 0.440 nan 8.290 nan 0.000 0.508 159 V N 1.540 121.430 119.914 -0.039 0.000 2.472 159 V HA 0.717 4.838 4.120 0.001 0.000 0.290 159 V C 0.313 176.433 176.094 0.043 0.000 1.037 159 V CA -0.945 61.349 62.300 -0.010 0.000 0.908 159 V CB 1.939 33.835 31.823 0.121 0.000 0.985 159 V HN 0.349 nan 8.190 nan 0.000 0.454 160 L N 5.130 126.381 121.223 0.048 0.000 2.401 160 L HA 0.581 4.922 4.340 0.001 0.000 0.263 160 L C -0.659 176.268 176.870 0.096 0.000 1.004 160 L CA -0.171 54.706 54.840 0.061 0.000 0.881 160 L CB 0.958 43.029 42.059 0.020 0.000 1.219 160 L HN 0.637 nan 8.230 nan 0.000 0.441 161 N N 1.861 120.641 118.700 0.134 0.000 2.499 161 N HA 0.395 5.135 4.740 0.001 0.000 0.281 161 N C -0.676 174.948 175.510 0.190 0.000 1.098 161 N CA 0.203 53.342 53.050 0.147 0.000 0.979 161 N CB 1.453 40.067 38.487 0.212 0.000 1.121 161 N HN 0.509 nan 8.380 nan 0.000 0.466 162 S N 2.392 118.161 115.700 0.114 0.000 2.614 162 S HA 0.491 4.962 4.470 0.001 0.000 0.288 162 S C -1.407 173.318 174.600 0.207 0.000 1.137 162 S CA -0.753 57.576 58.200 0.214 0.000 0.992 162 S CB 0.413 63.704 63.200 0.152 0.000 1.026 162 S HN 0.445 nan 8.310 nan 0.000 0.486 163 W N 2.828 124.179 121.300 0.084 0.000 2.578 163 W HA 0.382 5.043 4.660 0.001 0.000 0.346 163 W C 0.433 176.999 176.519 0.078 0.000 1.075 163 W CA -0.963 56.433 57.345 0.085 0.000 1.233 163 W CB 1.886 31.371 29.460 0.043 0.000 1.358 163 W HN 0.707 nan 8.180 nan 0.000 0.574 164 T N -1.171 113.596 114.554 0.354 0.000 2.922 164 T HA 0.162 4.513 4.350 0.001 0.000 0.285 164 T C 0.146 175.035 174.700 0.316 0.000 1.005 164 T CA -0.786 61.463 62.100 0.248 0.000 1.061 164 T CB 1.793 70.761 68.868 0.167 0.000 1.007 164 T HN 0.420 nan 8.240 nan 0.000 0.502 165 D N 1.057 121.599 120.400 0.237 0.000 2.440 165 D HA 0.064 4.704 4.640 0.001 0.000 0.269 165 D C 0.157 176.630 176.300 0.288 0.000 1.249 165 D CA -0.776 53.404 54.000 0.299 0.000 1.055 165 D CB 0.284 41.192 40.800 0.180 0.000 1.104 165 D HN 0.505 nan 8.370 nan 0.000 0.561 166 Q N 0.884 120.840 119.800 0.260 0.000 3.551 166 Q HA -0.142 4.198 4.340 0.001 0.000 0.368 166 Q C -0.479 175.454 176.000 -0.112 0.000 1.097 166 Q CA 0.491 56.232 55.803 -0.104 0.000 1.274 166 Q CB -0.977 27.779 28.738 0.030 0.000 0.967 166 Q HN 0.305 nan 8.270 nan 0.000 0.437 167 D N 2.515 122.809 120.400 -0.177 0.000 2.380 167 D HA -0.073 4.568 4.640 0.001 0.000 0.270 167 D C 0.694 176.941 176.300 -0.087 0.000 1.363 167 D CA 0.672 54.614 54.000 -0.097 0.000 1.057 167 D CB 0.331 41.074 40.800 -0.096 0.000 1.096 167 D HN 0.725 nan 8.370 nan 0.000 0.524 168 S N 3.916 119.586 115.700 -0.050 0.000 2.408 168 S HA -0.279 4.192 4.470 0.001 0.000 0.241 168 S C 0.867 175.443 174.600 -0.039 0.000 1.080 168 S CA 1.191 59.370 58.200 -0.035 0.000 1.109 168 S CB -0.219 62.973 63.200 -0.013 0.000 0.966 168 S HN 0.497 nan 8.310 nan 0.000 0.449 169 K N 2.327 122.705 120.400 -0.037 0.000 2.290 169 K HA 0.247 4.568 4.320 0.001 0.000 0.250 169 K C -0.291 176.283 176.600 -0.042 0.000 1.092 169 K CA 0.454 56.721 56.287 -0.034 0.000 1.006 169 K CB 0.475 32.962 32.500 -0.022 0.000 1.549 169 K HN 0.546 nan 8.250 nan 0.000 0.436 170 D N 0.387 120.753 120.400 -0.056 0.000 3.765 170 D HA -0.164 4.477 4.640 0.001 0.000 0.137 170 D C -0.662 175.577 176.300 -0.102 0.000 0.577 170 D CA 0.573 54.534 54.000 -0.065 0.000 0.755 170 D CB -1.323 39.450 40.800 -0.044 0.000 1.404 170 D HN 0.284 nan 8.370 nan 0.000 0.314 171 S N -0.695 114.929 115.700 -0.126 0.000 3.614 171 S HA -0.148 4.323 4.470 0.001 0.000 0.360 171 S C 0.177 174.623 174.600 -0.257 0.000 1.023 171 S CA 1.524 59.615 58.200 -0.182 0.000 1.114 171 S CB -1.922 61.178 63.200 -0.167 0.000 0.907 171 S HN 0.879 nan 8.310 nan 0.000 0.470 172 T N -0.355 114.024 114.554 -0.292 0.000 2.938 172 T HA 0.734 5.085 4.350 0.001 0.000 0.285 172 T C -0.942 173.369 174.700 -0.650 0.000 1.028 172 T CA -0.425 61.474 62.100 -0.335 0.000 1.005 172 T CB 0.629 69.430 68.868 -0.112 0.000 1.157 172 T HN 0.201 nan 8.240 nan 0.000 0.550 173 Y N 0.203 120.354 120.300 -0.248 0.000 2.485 173 Y HA 0.648 5.199 4.550 0.002 0.000 0.345 173 Y C 0.399 175.958 175.900 -0.569 0.000 0.998 173 Y CA -0.779 57.063 58.100 -0.430 0.000 1.059 173 Y CB 2.183 40.297 38.460 -0.577 0.000 1.234 173 Y HN 0.479 nan 8.280 nan 0.000 0.461 174 S N 3.159 118.817 115.700 -0.071 0.000 2.599 174 S HA 0.766 5.237 4.470 0.001 0.000 0.287 174 S C -1.227 173.387 174.600 0.023 0.000 1.105 174 S CA -0.921 57.309 58.200 0.050 0.000 0.899 174 S CB 2.119 65.359 63.200 0.067 0.000 1.100 174 S HN 0.662 nan 8.310 nan 0.000 0.482 175 M N 1.726 121.353 119.600 0.044 0.000 2.413 175 M HA 0.431 4.911 4.480 0.001 0.000 0.287 175 M C -1.749 174.538 176.300 -0.022 0.000 1.186 175 M CA -0.292 54.876 55.300 -0.219 0.000 0.927 175 M CB 2.238 34.453 32.600 -0.641 0.000 1.715 175 M HN 0.632 nan 8.290 nan 0.000 0.478 176 S N 1.884 117.571 115.700 -0.023 0.000 2.594 176 S HA 0.508 4.979 4.470 0.001 0.000 0.322 176 S C -1.106 173.484 174.600 -0.016 0.000 1.085 176 S CA -0.315 57.933 58.200 0.080 0.000 1.116 176 S CB 0.994 64.312 63.200 0.196 0.000 0.979 176 S HN 0.609 nan 8.310 nan 0.000 0.465 177 S N 3.998 119.690 115.700 -0.013 0.000 2.498 177 S HA 0.526 4.997 4.470 0.001 0.000 0.324 177 S C -0.500 174.287 174.600 0.312 0.000 1.071 177 S CA -0.431 57.854 58.200 0.143 0.000 1.113 177 S CB 0.566 63.874 63.200 0.180 0.000 0.976 177 S HN 0.664 nan 8.310 nan 0.000 0.462 178 T N 6.243 120.894 114.554 0.162 0.000 2.743 178 T HA 0.329 4.680 4.350 0.001 0.000 0.292 178 T C -0.390 174.184 174.700 -0.210 0.000 0.972 178 T CA -0.446 61.657 62.100 0.006 0.000 0.967 178 T CB 0.598 69.438 68.868 -0.048 0.000 0.926 178 T HN 0.590 nan 8.240 nan 0.000 0.459 179 L N 4.462 125.299 121.223 -0.643 0.000 2.260 179 L HA 0.390 4.731 4.340 0.001 0.000 0.289 179 L C -0.382 176.222 176.870 -0.443 0.000 1.057 179 L CA -0.174 54.193 54.840 -0.788 0.000 0.811 179 L CB 0.754 41.985 42.059 -1.381 0.000 1.184 179 L HN 0.618 nan 8.230 nan 0.000 0.429 180 T N 6.113 120.504 114.554 -0.273 0.000 2.772 180 T HA 0.508 4.859 4.350 0.001 0.000 0.288 180 T C 0.094 174.711 174.700 -0.139 0.000 0.994 180 T CA -0.377 61.607 62.100 -0.195 0.000 0.951 180 T CB 1.206 69.991 68.868 -0.140 0.000 0.933 180 T HN 0.324 nan 8.240 nan 0.000 0.447 181 L N 1.996 123.147 121.223 -0.120 0.000 2.578 181 L HA 0.722 5.062 4.340 0.001 0.000 0.259 181 L C 1.207 178.061 176.870 -0.027 0.000 1.082 181 L CA -1.040 53.778 54.840 -0.037 0.000 0.843 181 L CB 0.101 42.192 42.059 0.052 0.000 1.535 181 L HN 0.596 nan 8.230 nan 0.000 0.510 182 T N -3.344 111.224 114.554 0.024 0.000 2.922 182 T HA 0.241 4.591 4.350 0.001 0.000 0.285 182 T C 0.808 175.543 174.700 0.059 0.000 1.005 182 T CA -0.615 61.497 62.100 0.021 0.000 1.061 182 T CB 1.034 69.922 68.868 0.033 0.000 1.007 182 T HN 0.622 nan 8.240 nan 0.000 0.502 183 K N 0.691 121.109 120.400 0.030 0.000 2.103 183 K HA -0.200 4.121 4.320 0.001 0.000 0.207 183 K C 1.525 178.220 176.600 0.158 0.000 1.048 183 K CA 1.777 58.107 56.287 0.072 0.000 0.930 183 K CB -0.262 32.254 32.500 0.026 0.000 0.716 183 K HN 0.709 nan 8.250 nan 0.000 0.444 184 D N 0.726 121.189 120.400 0.105 0.000 2.097 184 D HA -0.176 4.465 4.640 0.001 0.000 0.195 184 D C 1.799 178.171 176.300 0.121 0.000 0.989 184 D CA 1.101 55.159 54.000 0.096 0.000 0.827 184 D CB 0.067 40.902 40.800 0.059 0.000 0.966 184 D HN 0.360 nan 8.370 nan 0.000 0.456 185 E N -0.785 119.500 120.200 0.143 0.000 2.085 185 E HA -0.229 4.122 4.350 0.001 0.000 0.194 185 E C 2.147 178.933 176.600 0.311 0.000 0.994 185 E CA 0.769 57.284 56.400 0.192 0.000 0.801 185 E CB -0.190 29.613 29.700 0.172 0.000 0.743 185 E HN 0.302 nan 8.360 nan 0.000 0.453 186 Y N 1.617 122.018 120.300 0.168 0.000 2.128 186 Y HA -0.197 4.354 4.550 0.001 0.000 0.284 186 Y C 1.670 177.708 175.900 0.230 0.000 1.154 186 Y CA 2.012 60.229 58.100 0.196 0.000 1.149 186 Y CB -0.058 38.418 38.460 0.028 0.000 0.976 186 Y HN 0.034 nan 8.280 nan 0.000 0.505 187 E N -0.129 120.170 120.200 0.166 0.000 2.515 187 E HA -0.110 4.241 4.350 0.001 0.000 0.201 187 E C 1.418 178.002 176.600 -0.026 0.000 1.071 187 E CA 0.222 56.644 56.400 0.036 0.000 0.880 187 E CB -0.015 29.750 29.700 0.108 0.000 0.828 187 E HN 0.547 nan 8.360 nan 0.000 0.540 188 R N -0.204 120.270 120.500 -0.044 0.000 2.397 188 R HA 0.160 4.501 4.340 0.001 0.000 0.241 188 R C 0.183 176.253 176.300 -0.383 0.000 0.914 188 R CA 0.101 56.078 56.100 -0.204 0.000 1.071 188 R CB 0.563 30.698 30.300 -0.275 0.000 1.116 188 R HN 0.148 nan 8.270 nan 0.000 0.524 189 H N -0.771 118.252 119.070 -0.079 0.000 2.690 189 H HA 0.174 4.731 4.556 0.001 0.000 0.368 189 H C -0.101 175.118 175.328 -0.181 0.000 1.150 189 H CA -0.675 55.284 56.048 -0.149 0.000 1.174 189 H CB 2.147 31.765 29.762 -0.240 0.000 1.684 189 H HN -0.055 nan 8.280 nan 0.000 0.538 190 N N 0.828 119.480 118.700 -0.079 0.000 2.405 190 N HA -0.067 4.674 4.740 0.001 0.000 0.175 190 N C -0.295 175.092 175.510 -0.204 0.000 1.051 190 N CA 0.307 53.300 53.050 -0.095 0.000 0.899 190 N CB 0.624 39.069 38.487 -0.070 0.000 1.000 190 N HN 0.237 nan 8.380 nan 0.000 0.451 191 S N 0.323 115.792 115.700 -0.385 0.000 2.669 191 S HA 0.383 4.853 4.470 0.001 0.000 0.315 191 S C -1.616 172.532 174.600 -0.753 0.000 1.106 191 S CA -0.504 57.409 58.200 -0.478 0.000 1.107 191 S CB 0.040 63.067 63.200 -0.289 0.000 0.990 191 S HN 0.125 nan 8.310 nan 0.000 0.471 192 Y N 2.250 122.242 120.300 -0.513 0.000 2.331 192 Y HA 0.589 5.139 4.550 0.001 0.000 0.338 192 Y C 0.780 176.551 175.900 -0.215 0.000 0.992 192 Y CA -0.530 57.396 58.100 -0.291 0.000 1.121 192 Y CB 2.031 40.365 38.460 -0.209 0.000 1.184 192 Y HN 0.503 nan 8.280 nan 0.000 0.469 193 T N 2.047 116.635 114.554 0.056 0.000 2.916 193 T HA 0.538 4.889 4.350 0.001 0.000 0.305 193 T C -1.624 173.049 174.700 -0.045 0.000 1.119 193 T CA -0.663 61.441 62.100 0.007 0.000 1.008 193 T CB 1.053 69.878 68.868 -0.072 0.000 1.129 193 T HN 0.867 nan 8.240 nan 0.000 0.480 194 c N 4.451 122.920 118.600 -0.218 0.000 2.344 194 c HA 0.707 5.278 4.570 0.001 0.000 0.326 194 c C -0.380 173.494 174.090 -0.359 0.000 1.201 194 c CA -0.408 55.607 56.329 -0.523 0.000 1.410 194 c CB -0.315 41.663 42.510 -0.886 0.000 2.070 194 c HN 1.008 nan 8.230 nan 0.000 0.445 195 E N 3.460 123.473 120.200 -0.313 0.000 2.174 195 E HA 0.603 4.954 4.350 0.001 0.000 0.282 195 E C -0.213 176.258 176.600 -0.215 0.000 0.992 195 E CA -0.111 56.164 56.400 -0.210 0.000 0.803 195 E CB 1.735 31.351 29.700 -0.139 0.000 1.090 195 E HN 0.896 nan 8.360 nan 0.000 0.396 196 A N 2.649 125.358 122.820 -0.185 0.000 2.318 196 A HA 0.506 4.827 4.320 0.001 0.000 0.317 196 A C -0.366 177.143 177.584 -0.124 0.000 1.159 196 A CA -0.789 51.135 52.037 -0.189 0.000 0.799 196 A CB 0.930 19.785 19.000 -0.241 0.000 1.194 196 A HN 0.559 nan 8.150 nan 0.000 0.479 197 T N 0.316 114.816 114.554 -0.091 0.000 2.770 197 T HA 0.598 4.949 4.350 0.001 0.000 0.283 197 T C -0.552 174.162 174.700 0.023 0.000 0.988 197 T CA -0.342 61.739 62.100 -0.031 0.000 0.957 197 T CB 0.688 69.546 68.868 -0.016 0.000 0.930 197 T HN 0.738 nan 8.240 nan 0.000 0.443 198 H N 1.807 120.830 119.070 -0.079 0.000 2.679 198 H HA 0.366 4.923 4.556 0.001 0.000 0.367 198 H C 1.288 176.606 175.328 -0.015 0.000 1.162 198 H CA -1.033 54.978 56.048 -0.061 0.000 1.181 198 H CB 1.996 31.702 29.762 -0.094 0.000 1.693 198 H HN 0.776 nan 8.280 nan 0.000 0.538 199 K N 1.079 121.443 120.400 -0.060 0.000 2.148 199 K HA -0.212 4.109 4.320 0.001 0.000 0.213 199 K C 1.134 177.632 176.600 -0.171 0.000 1.050 199 K CA 2.484 58.683 56.287 -0.146 0.000 0.932 199 K CB -0.414 31.971 32.500 -0.192 0.000 0.717 199 K HN 0.702 nan 8.250 nan 0.000 0.462 200 T N -1.326 113.044 114.554 -0.307 0.000 3.427 200 T HA 0.083 4.434 4.350 0.001 0.000 0.256 200 T C 0.395 175.078 174.700 -0.028 0.000 1.172 200 T CA 0.006 62.028 62.100 -0.129 0.000 1.018 200 T CB -0.004 68.811 68.868 -0.088 0.000 0.981 200 T HN 0.076 nan 8.240 nan 0.000 0.555 201 S N -0.637 115.054 115.700 -0.015 0.000 2.570 201 S HA 0.500 4.971 4.470 0.001 0.000 0.270 201 S C 0.535 175.133 174.600 -0.004 0.000 1.149 201 S CA -0.735 57.464 58.200 -0.001 0.000 0.837 201 S CB 1.913 65.118 63.200 0.008 0.000 1.124 201 S HN 0.342 nan 8.310 nan 0.000 0.465 202 T N 0.187 114.739 114.554 -0.004 0.000 3.023 202 T HA 0.201 4.552 4.350 0.001 0.000 0.253 202 T C 0.630 175.325 174.700 -0.007 0.000 1.038 202 T CA -0.116 61.981 62.100 -0.005 0.000 0.962 202 T CB 0.018 68.884 68.868 -0.004 0.000 1.018 202 T HN 0.564 nan 8.240 nan 0.000 0.521 203 S N 2.276 117.971 115.700 -0.008 0.000 2.690 203 S HA 0.607 5.077 4.470 0.001 0.000 0.291 203 S C -2.955 171.633 174.600 -0.019 0.000 1.138 203 S CA -1.717 56.475 58.200 -0.014 0.000 1.013 203 S CB 1.022 64.214 63.200 -0.014 0.000 1.053 203 S HN 0.024 nan 8.310 nan 0.000 0.539 204 P HA 0.204 nan 4.420 nan 0.000 0.271 204 P C -0.684 176.588 177.300 -0.047 0.000 1.216 204 P CA -0.311 62.763 63.100 -0.042 0.000 0.771 204 P CB 0.387 32.056 31.700 -0.051 0.000 0.864 205 I N 4.120 124.656 120.570 -0.057 0.000 2.294 205 I HA 0.097 4.268 4.170 0.001 0.000 0.295 205 I C -0.558 175.508 176.117 -0.085 0.000 1.098 205 I CA -0.510 60.755 61.300 -0.058 0.000 1.277 205 I CB 0.209 38.177 38.000 -0.054 0.000 1.434 205 I HN 0.002 nan 8.210 nan 0.000 0.498 206 V N 7.521 127.391 119.914 -0.073 0.000 2.539 206 V HA 0.470 4.591 4.120 0.001 0.000 0.292 206 V C 0.131 176.179 176.094 -0.076 0.000 1.045 206 V CA -0.706 61.542 62.300 -0.086 0.000 0.945 206 V CB 1.405 33.187 31.823 -0.069 0.000 0.993 206 V HN 0.516 nan 8.190 nan 0.000 0.464 207 K N 2.430 122.774 120.400 -0.093 0.000 2.535 207 K HA 0.529 4.849 4.320 0.001 0.000 0.253 207 K C -0.841 175.751 176.600 -0.013 0.000 0.953 207 K CA -0.082 56.172 56.287 -0.055 0.000 0.863 207 K CB 1.872 34.334 32.500 -0.063 0.000 1.111 207 K HN 0.685 nan 8.250 nan 0.000 0.431 208 S N 2.969 118.677 115.700 0.013 0.000 2.501 208 S HA 0.776 5.246 4.470 0.001 0.000 0.301 208 S C -1.143 173.527 174.600 0.116 0.000 1.096 208 S CA -0.685 57.530 58.200 0.024 0.000 1.063 208 S CB 0.414 63.596 63.200 -0.030 0.000 1.042 208 S HN 0.394 nan 8.310 nan 0.000 0.494 209 F N 2.290 122.278 119.950 0.064 0.000 2.565 209 F HA 0.730 5.258 4.527 0.001 0.000 0.313 209 F C -0.744 175.114 175.800 0.096 0.000 1.091 209 F CA -1.049 56.992 58.000 0.068 0.000 0.915 209 F CB 0.743 39.787 39.000 0.072 0.000 1.208 209 F HN 0.392 nan 8.300 nan 0.000 0.453 210 N N 2.413 121.151 118.700 0.064 0.000 2.489 210 N HA 0.516 5.256 4.740 0.001 0.000 0.284 210 N C -0.507 175.117 175.510 0.189 0.000 1.158 210 N CA -0.789 52.254 53.050 -0.013 0.000 0.965 210 N CB 1.217 39.711 38.487 0.011 0.000 1.195 210 N HN 0.600 nan 8.380 nan 0.000 0.506 211 R N 0.000 120.583 120.500 0.139 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.240 56.100 0.234 0.000 0.921 211 R CB 0.000 30.390 30.300 0.150 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535